N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

C28H26N4O3S — CID 46668571

IUPACN-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C(=O)NC4CC4)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H26N4O3S/c1-17-12-18(2)14-22(13-17)32-27(35)23-8-3-4-9-24(23)31-28(32)36-16-25(33)29-21-7-5-6-19(15-21)26(34)30-20-10-11-20/h3-9,12-15,20H,10-11,16H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyVVMWIJIWWZZMDX-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.63
Rot. Bonds7

About N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide

N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (PubChem CID 46668571) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
PubChem CID46668571
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC NameN-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
SMILESCc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C(=O)NC4CC4)c3)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H26N4O3S/c1-17-12-18(2)14-22(13-17)32-27(35)23-8-3-4-9-24(23)31-28(32)36-16-25(33)29-21-7-5-6-19(15-21)26(34)30-20-10-11-20/h3-9,12-15,20H,10-11,16H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyVVMWIJIWWZZMDX-UHFFFAOYSA-N
XLogP4.63
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 162647507
3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 27904652
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46668570
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
N-(3,4-dimethoxyphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532871
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyldiazenylphenyl)acetamide
CID 4006533
N-(2,6-diethylphenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532862
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
N-(3,5-dimethylphenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16533099
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
N-(cyclopentylcarbamoyl)-3-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 24665792

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The IUPAC name of N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide (CID 46668571) is N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is Cc1cc(C)cc(-n2c(SCC(=O)Nc3cccc(C(=O)NC4CC4)c3)nc3ccccc3c2=O)c1.
What is the InChIKey of N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
The InChIKey is VVMWIJIWWZZMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-17-12-18(2)14-22(13-17)32-27(35)23-8-3-4-9-24(23)31-28(32)36-16-25(33)29-21-7-5-6-19(15-21)26(34)30-20-10-11-20/h3-9,12-15,20H,10-11,16H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide?
N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide has a molecular weight of 498.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide is sourced from PubChem (CID 46668571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).